2-(methylamino)-5-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide

C18H18F3N3O4 — CID 16962074

IUPAC2-(methylamino)-5-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C18H18F3N3O4/c1-22-16-7-6-14(24(26)27)8-15(16)17(25)23-9-12-2-4-13(5-3-12)10-28-11-18(19,20)21/h2-8,22H,9-11H2,1H3,(H,23,25)
InChIKeyTUXWEQSEIDGENC-UHFFFAOYSA-N
MW397.35 g/mol
LogP3.65
Rot. Bonds8

About 2-(methylamino)-5-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide

2-(methylamino)-5-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide (PubChem CID 16962074) has the molecular formula C18H18F3N3O4 and a molecular weight of 397.35 g/mol. Its IUPAC name is 2-(methylamino)-5-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-(methylamino)-5-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide
PubChem CID16962074
Molecular FormulaC18H18F3N3O4
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC Name2-(methylamino)-5-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C18H18F3N3O4/c1-22-16-7-6-14(24(26)27)8-15(16)17(25)23-9-12-2-4-13(5-3-12)10-28-11-18(19,20)21/h2-8,22H,9-11H2,1H3,(H,23,25)
InChIKeyTUXWEQSEIDGENC-UHFFFAOYSA-N
XLogP3.65
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-5-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide?
The IUPAC name of 2-(methylamino)-5-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide (CID 16962074) is 2-(methylamino)-5-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 2-(methylamino)-5-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide?
The canonical SMILES for 2-(methylamino)-5-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide is CNc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccc(COCC(F)(F)F)cc1.
What is the InChIKey of 2-(methylamino)-5-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide?
The InChIKey is TUXWEQSEIDGENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4/c1-22-16-7-6-14(24(26)27)8-15(16)17(25)23-9-12-2-4-13(5-3-12)10-28-11-18(19,20)21/h2-8,22H,9-11H2,1H3,(H,23,25).
What are the key properties of 2-(methylamino)-5-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide?
2-(methylamino)-5-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide has a molecular weight of 397.35 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-5-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 16962074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).